************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:32:56 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.30144956 Isotope 1 1 : 0.00000000 0.00000000 2.09855044 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.421406 0.000000 1.000000 0.000000 IC 1.421406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 355548.74 MHz ( 11.859830 cm-1) @ Nuclear repulsion energy : 1.250000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.19420177 3.03535794 10.12486426 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.25 seconds Total CPU time used in HERMIT: 1.41 seconds Total wall time used in HERMIT: 0.36 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.495534 -0.577363 -0.165109 -0.065994 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:32:56 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.73 seconds WALL time used in FORMSUP is 0.18 seconds @ 1 -7.93094335975 7.38D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.947530 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.96380698307 1.45D-01 -3.29D-02 2 0 0 0 Virial theorem: -V/T = 1.972357 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.96638441458 2.69D-02 -2.58D-03 2 0 0 0 Virial theorem: -V/T = 1.976099 @ MULPOP Li 0.27; H -0.27; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.96655946047 5.71D-03 -1.75D-04 2 0 0 0 Virial theorem: -V/T = 1.976502 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 5 -7.96657413390 1.39D-03 -1.47D-05 2 0 0 0 Virial theorem: -V/T = 1.976518 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 6 -7.96657526437 2.78D-04 -1.13D-06 2 0 0 0 Virial theorem: -V/T = 1.976539 @ MULPOP Li 0.26; H -0.26; ----------------------------------------------------------------------------- @ 7 -7.96657530996 3.25D-05 -4.56D-08 2 0 0 0 Virial theorem: -V/T = 1.976548 @ MULPOP Li 0.26; H -0.26; ----------------------------------------------------------------------------- @ 8 -7.96657531039 2.82D-06 -4.29D-10 2 0 0 0 Virial theorem: -V/T = 1.976549 @ MULPOP Li 0.26; H -0.26; ----------------------------------------------------------------------------- @ 9 -7.96657531039 4.02D-07 -2.60D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.966575310394 4.02D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.42132746 -0.31736045 -0.00040750 0.05135281 0.05854745 0.14667277 0.17011407 0.18039910 0.20699272 0.35262626 0.38948130 0.43078677 0.46161665 0.51079322 0.51288839 0.67489717 0.79534760 0.85359914 0.97442892 1.00093302 1.13941279 1.23264554 2 B1 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881 0.49217624 0.49270446 0.66345182 0.99460569 1.07975601 1.25047315 1.27413108 1.35563593 1.46852305 1.53630102 1.97627746 2.49195873 3.34987097 4.36217085 5.08126251 3 B2 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881 0.49217624 0.49270446 0.66345182 0.99460569 1.07975601 1.25047315 1.27413108 1.35563593 1.46852305 1.53630102 1.97627746 2.49195873 3.34987097 4.36217085 5.08126251 4 A2 0.17011407 0.46161665 0.51079322 1.00093302 1.23264554 1.24904228 1.35753195 1.98356257 2.81351698 6.35647225 8.71466212 E(LUMO) : -0.00040750 au (symmetry 1) - E(HOMO) : -0.31736045 au (symmetry 1) ------------------------------------------ gap : 0.31695295 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.109 0.278 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.966575310394 @ Nuclear repulsion: 1.250000000000 @ Electronic energy: -9.216575310394 @ Final gradient norm: 0.000000401537 Date and time (Linux) : Sat Jan 18 07:32:57 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0011 -0.0132 0.0048 0.0533 0.0222 0.0531 -0.0000 2 Li :s 0.0103 0.2266 0.0764 0.0352 -0.0658 0.1219 -0.0000 3 Li :s 0.0021 0.0895 10.4255 23.5096 29.1059 31.3421 -0.0000 4 Li :s -0.0182 0.3767 -17.8180 -44.4980 -48.3470 -55.6891 0.0000 5 Li :s 0.0007 0.0149 2.5557 4.9115 4.5969 3.9375 -0.0000 6 Li :pz -0.0211 0.0958 -0.0378 0.0061 0.0329 0.0200 -0.0000 7 Li :pz -0.0139 0.1579 0.3224 -1.5892 2.0806 -1.7815 0.0000 8 Li :pz -0.0006 0.0555 0.0908 -0.9899 1.8096 -1.0192 0.0000 9 Li :pz 0.0001 0.0032 -0.5432 1.1182 -1.2480 0.5897 -0.0000 10 Li :dxx -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 -0.4081 11 Li :dyy -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 0.4081 12 Li :dzz -0.0081 0.0168 0.0508 -0.3155 0.2376 -0.0523 0.0000 13 Li :dxx -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 1.8312 14 Li :dyy -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 -1.8312 15 Li :dzz 0.0021 -0.0164 -0.0503 0.7476 -0.1666 -0.7258 -0.0000 16 Li :dxx 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 -0.9085 17 Li :dyy 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 0.9085 18 Li :dzz 0.0019 -0.0264 2.0412 4.6170 5.5019 7.3368 -0.0000 19 Li :fxxz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 -0.0138 20 Li :fyyz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 0.0138 21 Li :fzzz -0.0028 0.0067 0.0033 -0.0140 0.0249 -0.0293 0.0000 22 Li :fxxz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 0.0413 23 Li :fyyz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 -0.0413 24 Li :fzzz 0.0006 -0.0038 -0.0280 0.1242 -0.1571 0.2520 -0.0000 25 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 -0.1393 26 Li :g500 0.0006 0.0008 -0.0149 0.0036 -0.0281 -0.1211 0.0000 27 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 -0.1397 28 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 0.1393 29 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 0.1397 30 Li :g500 -0.0010 0.0028 0.0150 -0.0713 0.0561 0.0388 0.0000 31 H :s 0.0241 0.8236 -0.1203 -0.0799 0.1069 0.1535 -0.0000 32 H :s -0.0022 -0.0325 0.0128 -0.0406 0.0470 -0.0908 0.0000 33 H :s 0.0322 -0.1826 -0.2849 1.2848 -1.6213 2.0225 -0.0000 34 H :s -0.0039 0.0046 -0.2645 0.7765 -1.1082 -1.2675 0.0000 35 H :pz 0.0002 0.0033 0.0065 -0.0122 0.0220 0.0477 -0.0000 36 H :pz -0.0046 -0.0223 -0.0239 0.0481 -0.0858 -0.1833 0.0000 37 H :pz -0.0128 0.0041 0.0996 -0.3932 0.5104 -0.4715 0.0000 41 H :dxx -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 0.0008 42 H :dyy -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 -0.0008 43 H :dzz 0.0012 0.0054 -0.0028 0.0102 -0.0120 0.0134 -0.0000 44 H :fxxz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 -0.0001 45 H :fyyz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 0.0001 46 H :fzzz 0.0002 0.0013 0.0026 -0.0052 0.0090 0.0167 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0654 -0.0402 0.1860 0.1000 -0.0150 2 Li :s -0.2889 -0.0328 0.2381 0.3534 -0.2261 3 Li :s -59.0746 13.3581 35.7491 -52.4682 39.9727 4 Li :s 100.2708 -9.6703 -60.1496 92.3214 -67.1660 5 Li :s -6.5826 0.2352 2.6656 -4.6715 3.1817 6 Li :pz 0.0354 -0.1099 0.1133 0.0093 -0.0081 7 Li :pz -1.0378 5.5269 -7.1413 -3.2813 1.7876 8 Li :pz -0.3853 4.8912 1.6928 1.4460 0.9329 9 Li :pz 0.1781 -1.2982 -0.0116 -0.2003 -0.2565 10 Li :dxx -0.0272 -0.1566 0.0667 0.0975 0.5198 11 Li :dyy -0.0272 -0.1566 0.0667 0.0975 0.5198 12 Li :dzz 0.0428 0.7714 -1.7591 -1.5318 -0.3945 13 Li :dxx 0.2474 0.0998 1.1285 -0.0689 -2.6324 14 Li :dyy 0.2474 0.0998 1.1285 -0.0689 -2.6324 15 Li :dzz -0.9648 -1.3179 2.7938 4.7017 2.8335 16 Li :dxx -11.8246 0.9722 7.6134 -11.1437 8.8485 17 Li :dyy -11.8246 0.9722 7.6134 -11.1437 8.8485 18 Li :dzz -11.0631 2.8530 9.6811 -11.0886 7.6877 19 Li :fxxz 0.0615 -0.1955 0.4950 0.1942 -0.0782 20 Li :fyyz 0.0615 -0.1955 0.4950 0.1942 -0.0782 21 Li :fzzz -0.0296 0.0297 -0.2313 -0.1158 0.0335 22 Li :fxxz 0.1975 -0.5586 1.2982 0.5370 -0.2460 23 Li :fyyz 0.1975 -0.5586 1.2982 0.5370 -0.2460 24 Li :fzzz 0.1623 -0.3071 1.2791 0.4743 -0.2687 25 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929 26 Li :g500 -0.0610 -0.0810 0.0190 0.0531 0.3859 27 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045 28 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929 29 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045 30 Li :g500 0.0260 0.1863 -0.3717 -0.4526 -0.1794 31 H :s 0.0119 -0.3382 -0.2277 0.2040 0.2183 32 H :s -0.0468 0.1317 -0.3413 -0.1321 0.0524 33 H :s 1.3397 -3.7083 10.2663 4.4402 -1.5319 34 H :s -0.5932 -7.3785 -13.4793 -6.4238 -0.5018 35 H :pz 0.0145 0.1191 0.2159 0.0468 -0.0242 36 H :pz -0.0506 -0.4434 -0.8161 -0.1718 0.1087 37 H :pz -0.3238 1.4122 -2.1968 -0.9812 0.4502 40 H :dzz -0.0011 0.0012 -0.0105 -0.0013 0.0027 41 H :dxx -0.0122 0.0154 -0.1085 -0.0301 0.0182 42 H :dyy -0.0122 0.0154 -0.1085 -0.0301 0.0182 43 H :dzz 0.0052 -0.0438 0.0158 -0.0047 -0.0180 44 H :fxxz 0.0053 0.0425 0.0830 0.0210 -0.0080 45 H :fyyz 0.0053 0.0425 0.0830 0.0210 -0.0080 46 H :fzzz 0.0047 0.0461 0.0779 0.0168 -0.0088 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 0.0000 2 Li :px 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000 3 Li :px -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000 4 Li :px 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000 5 Li :dxz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 0.0000 6 Li :dxz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000 7 Li :dxz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000 8 Li :fxxx -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822 9 Li :fxyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466 10 Li :fxzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000 11 Li :fxxx 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632 12 Li :fxyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895 13 Li :fxzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000 14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067 15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200 16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000 17 H :px -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000 18 H :px 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000 19 H :px 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000 21 H :dxz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 -0.0000 22 H :fxxx -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004 23 H :fxyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011 24 H :fxzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 0.0000 Orbital 8 9 10 1 Li :px 0.3328 0.0325 0.0501 2 Li :px -0.1493 -0.2615 1.8288 3 Li :px 2.3507 0.0876 -0.0498 4 Li :px -0.6350 -0.0187 0.0112 5 Li :dxz -0.0857 2.9949 0.8252 6 Li :dxz 0.1896 -11.5918 -1.3484 7 Li :dxz -0.0012 1.4410 0.2223 8 Li :fxxx 0.1668 0.0114 0.0005 9 Li :fxyy 0.1668 0.0114 0.0005 10 Li :fxzz 0.2103 -0.1111 0.0581 11 Li :fxxx -0.4787 0.0111 -0.2286 12 Li :fxyy -0.4787 0.0111 -0.2286 13 Li :fxzz -0.5259 -0.0908 0.4967 14 Li :g500 -0.0319 1.0369 0.3179 15 Li :g500 -0.0319 1.0369 0.3179 16 Li :g500 -0.0215 1.0566 0.2701 17 H :px 0.0729 0.2937 -1.1118 18 H :px -0.2646 -1.0545 4.1361 19 H :px 0.0663 0.7909 -3.6133 20 H :dxz -0.0050 0.0004 -0.0101 21 H :dxz 0.0231 -0.0303 0.0508 22 H :fxxx 0.0266 0.1061 -0.4099 23 H :fxyy 0.0266 0.1061 -0.4099 24 H :fxzz 0.0286 0.1129 -0.4111 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 -0.0000 2 Li :py 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000 3 Li :py -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000 4 Li :py 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000 5 Li :dyz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 -0.0000 6 Li :dyz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000 7 Li :dyz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000 8 Li :fxxy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466 9 Li :fyyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822 10 Li :fyzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000 11 Li :fxxy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895 12 Li :fyyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632 13 Li :fyzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000 14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200 15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067 16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000 17 H :py -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000 18 H :py 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000 19 H :py 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000 21 H :dyz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 0.0000 22 H :fxxy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011 23 H :fyyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004 24 H :fyzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 -0.0000 Orbital 8 9 10 1 Li :py 0.3328 0.0325 0.0501 2 Li :py -0.1493 -0.2615 1.8288 3 Li :py 2.3507 0.0876 -0.0498 4 Li :py -0.6350 -0.0187 0.0112 5 Li :dyz -0.0857 2.9949 0.8252 6 Li :dyz 0.1896 -11.5918 -1.3484 7 Li :dyz -0.0012 1.4410 0.2223 8 Li :fxxy 0.1668 0.0114 0.0005 9 Li :fyyy 0.1668 0.0114 0.0005 10 Li :fyzz 0.2103 -0.1111 0.0581 11 Li :fxxy -0.4787 0.0111 -0.2286 12 Li :fyyy -0.4787 0.0111 -0.2286 13 Li :fyzz -0.5259 -0.0908 0.4967 14 Li :g500 -0.0319 1.0369 0.3179 15 Li :g500 -0.0319 1.0369 0.3179 16 Li :g500 -0.0215 1.0566 0.2701 17 H :py 0.0729 0.2937 -1.1118 18 H :py -0.2646 -1.0545 4.1361 19 H :py 0.0663 0.7909 -3.6133 20 H :dyz -0.0050 0.0004 -0.0101 21 H :dyz 0.0231 -0.0303 0.0508 22 H :fxxy 0.0266 0.1061 -0.4099 23 H :fyyy 0.0266 0.1061 -0.4099 24 H :fyzz 0.0286 0.1129 -0.4111 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8161 -1.6795 -0.8455 3.0864 -0.0475 0.0000 0.2552 2 Li :dxy 3.6624 7.7662 3.9513 -11.4993 0.2749 -0.0000 -0.8816 3 Li :dxy -1.8170 -1.6450 -0.7677 1.4384 -0.0345 0.0000 0.0924 4 Li :fxyz -0.0275 0.1692 -0.3817 -0.1418 -0.2093 0.0000 1.6050 5 Li :fxyz 0.0825 -0.6063 1.1398 0.0816 0.2101 -0.0000 -1.0098 6 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 0.2887 0.0653 7 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 -0.2887 0.0653 8 Li :g500 -0.2794 -0.5724 -0.3317 1.0837 0.6611 -0.0000 0.2177 9 H :dxy -0.0004 0.0004 -0.0019 0.0017 0.0229 0.0000 0.0113 10 H :dxy 0.0015 -0.0050 0.0238 -0.0041 -0.1549 0.0000 -0.0725 11 H :fxyz -0.0002 0.0042 -0.0075 -0.0025 0.0157 -0.0000 0.0199 Orbital 8 9 10 1 Li :dxy -0.8190 -0.3271 0.1260 2 Li :dxy 9.8995 0.4171 0.3198 3 Li :dxy -0.9553 -0.0290 -0.0248 4 Li :fxyz -0.0071 -0.6896 0.2671 5 Li :fxyz -0.0049 0.1650 -0.1628 6 Li :g500 -1.0931 0.0014 -0.0497 7 Li :g500 -1.0931 0.0014 -0.0497 8 Li :g500 -1.1020 -0.4021 0.0041 9 H :dxy -0.0033 -0.1610 -0.0739 10 H :dxy 0.0283 1.4473 -0.1064 11 H :fxyz 0.0031 0.0060 1.0185 Total CPU time used in SIRIUS : 1.17 seconds Total wall time used in SIRIUS : 0.29 seconds Date and time (Linux) : Sat Jan 18 07:32:57 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0261996210760778 Iter. 1: Coupled cluster CC2 energy : -8.0261964957298666 Iter. 2: Coupled cluster CC2 energy : -8.0262982806516874 Iter. 3: Coupled cluster CC2 energy : -8.0263011133076461 Iter. 4: Coupled cluster CC2 energy : -8.0262983891892556 Iter. 5: Coupled cluster CC2 energy : -8.0262987216442614 Iter. 6: Coupled cluster CC2 energy : -8.0262987952202813 Iter. 7: Coupled cluster CC2 energy : -8.0262987645888977 Iter. 8: Coupled cluster CC2 energy : -8.0262987686579077 CC2 energy converged to within 0.10D-07 is -8.026298768658 Final 2-norm of the CC vector function: 4.87071878D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9665753104 Total MP2 energy: -8.0261996211 Total CC2 energy: -8.0262987687 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1544140148 4.2018190830 2 0.2400824446 6.5329756423 3 0.2569712580 6.9925436329 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871884753900820 @@ 1 2 -7.786216324050288 @@ 1 3 -7.769327510636482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.830907 | | 1 1 | 3 2 | 47 | | -0.466371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.067223 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093299 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058649 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.063577 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043670 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.040103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8029 % Double Excitation Contribution : 4.1971 % ||T1||/||T2|| : 4.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.204853 | | 1 1 | 2 2 | 46 | | 0.909594 | | 1 1 | 6 2 | 50 | | 0.210192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082760 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.055398 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.055447 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072227 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087710 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059696 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.044952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0824 % Double Excitation Contribution : 3.9176 % ||T1||/||T2|| : 4.9524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.473330 | | 1 1 | 2 2 | 46 | | -0.229571 | | 1 1 | 3 2 | 47 | | 0.785476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.049922 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.044025 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.041434 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.057793 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058595 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062422 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.073888 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039586 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1368222943 3.7231240178 2 0.2241921375 6.1005783916 3 0.2520408692 6.8583809285 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.889476474390120 @@ 1 2 -7.802106631110932 @@ 1 3 -7.774257899455406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4808 % Double Excitation Contribution (+/-): 0.0081 % / 0.5111 % ||T1||/||T2|| : 13.8417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.791291 | | 1 1 | 3 2 | 47 | | -0.510352 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017284 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025619 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025061 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021082 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018758 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015675 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.015896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2712 % Double Excitation Contribution (+/-): 0.0035 % / 0.7253 % ||T1||/||T2|| : 11.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.863694 | | 1 1 | 4 2 | 48 | | -0.258873 | | 1 1 | 6 2 | 50 | | 0.203599 | | 1 1 | 7 2 | 51 | | 0.292325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035149 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.026281 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026601 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032551 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027293 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.021776 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.017101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.0052 % / 1.1149 % ||T1||/||T2|| : 9.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.579894 | | 1 1 | 3 2 | 47 | | 0.719599 | | 1 1 | 6 2 | 50 | | 0.260192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.055582 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029602 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.034156 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021304 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025119 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.025892 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025716 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021167 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909667698 5.1964701454 2 0.2695105068 7.3337539493 3 0.3165767401 8.6144913055 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835331998821584 @@ 2 2 -7.756788261852374 @@ 2 3 -7.709722028607140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5860 % Double Excitation Contribution : 4.4140 % ||T1||/||T2|| : 4.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.754796 | | 2 1 | 2 2 | 26 | | -0.566155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066760 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057712 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063548 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062126 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046082 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049705 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.044144 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6104 % Double Excitation Contribution : 4.3896 % ||T1||/||T2|| : 4.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.609410 | | 2 1 | 2 2 | 26 | | 0.713562 | | 2 1 | 4 2 | 28 | | 0.258697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057278 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.049317 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.043428 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.053478 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061396 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.043509 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.056188 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.056582 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054118 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057408 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution : 4.0419 % ||T1||/||T2|| : 4.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061598 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.052411 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.057055 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.069704 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087838 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059243 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1713221456 4.6619127274 2 0.2622744994 7.1368521715 3 0.3053886892 8.3100489541 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.854976623066734 @@ 2 2 -7.764024269262563 @@ 2 3 -7.720910079497720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4487 % Double Excitation Contribution (+/-): 0.0060 % / 0.5453 % ||T1||/||T2|| : 13.4307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.658802 | | 2 1 | 2 2 | 26 | | -0.615810 | | 2 1 | 3 2 | 27 | | -0.317473 | | 2 1 | 4 2 | 28 | | -0.240561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.020435 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.018943 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020706 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023973 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017820 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9583 % Double Excitation Contribution (+/-): 0.0047 % / 1.0370 % ||T1||/||T2|| : 9.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.737760 | | 2 1 | 2 2 | 26 | | 0.559579 | | 2 1 | 3 2 | 27 | | 0.212281 | | 2 1 | 4 2 | 28 | | 0.264985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033198 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.022675 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.031212 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.032520 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037336 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027063 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.020473 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021277 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.0047 % / 0.8292 % ||T1||/||T2|| : 10.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.405598 | | 2 1 | 3 2 | 27 | | 0.882263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018996 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020838 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031468 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.028050 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027909 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029457 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1909667698 5.1964701454 2 0.2695105068 7.3337539493 3 0.3165767401 8.6144913055 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835331998821581 @@ 3 2 -7.756788261852376 @@ 3 3 -7.709722028607126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5860 % Double Excitation Contribution : 4.4140 % ||T1||/||T2|| : 4.6535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.754796 | | 3 1 | 2 2 | 26 | | -0.566155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066760 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057712 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063548 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062126 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046082 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049705 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.044144 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6104 % Double Excitation Contribution : 4.3896 % ||T1||/||T2|| : 4.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.609410 | | 3 1 | 2 2 | 26 | | 0.713562 | | 3 1 | 4 2 | 28 | | 0.258697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057278 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.049317 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.043428 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.053478 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061396 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.043509 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.056188 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.056582 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054118 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057408 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution : 4.0419 % ||T1||/||T2|| : 4.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061598 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.052411 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.057055 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.069704 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087838 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059243 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1713221456 4.6619127274 2 0.2622744994 7.1368521715 3 0.3053886892 8.3100489541 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.854976623066732 @@ 3 2 -7.764024269262564 @@ 3 3 -7.720910079497713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4487 % Double Excitation Contribution (+/-): 0.0060 % / 0.5453 % ||T1||/||T2|| : 13.4307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.658802 | | 3 1 | 2 2 | 26 | | -0.615810 | | 3 1 | 3 2 | 27 | | -0.317473 | | 3 1 | 4 2 | 28 | | -0.240561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.020435 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.018943 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020706 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023973 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017820 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9583 % Double Excitation Contribution (+/-): 0.0047 % / 1.0370 % ||T1||/||T2|| : 9.7464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.737760 | | 3 1 | 2 2 | 26 | | 0.559579 | | 3 1 | 3 2 | 27 | | 0.212281 | | 3 1 | 4 2 | 28 | | 0.264985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033198 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.022675 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.031212 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.032520 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037336 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027063 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.020473 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021277 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.0047 % / 0.8292 % ||T1||/||T2|| : 10.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.405598 | | 3 1 | 3 2 | 27 | | 0.882263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018996 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020838 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031468 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.028050 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027909 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029457 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3140517808 8.5457836698 2 0.5744126327 15.6305628436 3 0.5967292123 16.2378278654 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.712246987835405 @@ 4 2 -7.451886135950764 @@ 4 3 -7.429569556352503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6326 % Double Excitation Contribution : 4.3674 % ||T1||/||T2|| : 4.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.078491 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.050128 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.069210 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.079909 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077819 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.059244 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043381 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.046059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195584 Printed all double excitations greater than 0.041797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1358 % Double Excitation Contribution : 4.8642 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.797765 | | 4 1 | 3 2 | 14 | | 0.536983 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045187 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.060202 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.056194 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058309 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057427 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.044276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6944 % Double Excitation Contribution : 4.3056 % ||T1||/||T2|| : 4.7144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.552757 | | 4 1 | 3 2 | 14 | | 0.803156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.043403 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.047673 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.043015 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042597 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047297 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.043753 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052867 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059727 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.043596 | | 4 1 1 1 | 2 11 2 2 | 13 55 | 3505 | -0.041518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041500 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3149006545 8.5688826978 2 0.5742017917 15.6248255681 3 0.5955212696 16.2049580728 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.711398114149446 @@ 4 2 -7.452096976952818 @@ 4 3 -7.430777499039865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1173 % Double Excitation Contribution (+/-): 0.0043 % / 0.8784 % ||T1||/||T2|| : 10.5969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.983830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034991 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.023358 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.031857 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.034501 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038682 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028469 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022096 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2131 % Double Excitation Contribution (+/-): 0.0049 % / 0.7820 % ||T1||/||T2|| : 11.2286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.742362 | | 4 1 | 3 2 | 14 | | 0.641670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025293 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.022805 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025261 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025281 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018794 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.017753 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1986 % Double Excitation Contribution (+/-): 0.0050 % / 0.7964 % ||T1||/||T2|| : 11.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.651077 | | 4 1 | 3 2 | 14 | | 0.749591 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024289 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.022022 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023935 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024502 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018038 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022401 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020687 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021390 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023735 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017904 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0262987686579077 Iter. 1: Coupled cluster CCSD energy : -8.0347691411854871 Iter. 2: Coupled cluster CCSD energy : -8.0379523760466771 Iter. 3: Coupled cluster CCSD energy : -8.0379435717963457 Iter. 4: Coupled cluster CCSD energy : -8.0379127351140038 Iter. 5: Coupled cluster CCSD energy : -8.0379377561812806 Iter. 6: Coupled cluster CCSD energy : -8.0379452201563311 Iter. 7: Coupled cluster CCSD energy : -8.0379439283921581 Iter. 8: Coupled cluster CCSD energy : -8.0379442219668462 Iter. 9: Coupled cluster CCSD energy : -8.0379442253688271 CCSD energy converged to within 0.10D-07 is -8.037944225369 Final 2-norm of the CC vector function: 8.88230742D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9665753104 Total RSTAR energy: -8.0262987687 Total CCSD energy: -8.0379442254 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459882086 3.9725412356 2 0.2333765716 6.3504995547 3 0.2515819287 6.8458925222 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.891956016720699 @@ 1 2 -7.804567653795884 @@ 1 3 -7.786362296668123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7018 % Double Excitation Contribution : 8.2982 % ||T1||/||T2|| : 3.3243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.805349 | | 1 1 | 3 2 | 47 | | -0.463504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.078213 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.120911 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083238 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099460 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063187 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070440 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062201 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.058670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7809 % Double Excitation Contribution : 8.2191 % ||T1||/||T2|| : 3.3417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.895169 | | 1 1 | 6 2 | 50 | | 0.207869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097514 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079602 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.094862 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123129 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086565 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061512 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.079597 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.191605 Printed all double excitations greater than 0.057338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6956 % Double Excitation Contribution : 7.3044 % ||T1||/||T2|| : 3.5624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.489481 | | 1 1 | 3 2 | 47 | | 0.763008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063404 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.072246 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077994 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.106248 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063905 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.064272 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.192557 Printed all double excitations greater than 0.054053 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1332701614 3.6264655649 2 0.2199305108 5.9846136284 3 0.2473772668 6.7314778530 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.904674063995331 @@ 1 2 -7.818013714587138 @@ 1 3 -7.790566958521581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7914 % Double Excitation Contribution (+/-): 0.0107 % / 1.1978 % ||T1||/||T2|| : 9.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795126 | | 1 1 | 3 2 | 47 | | -0.508747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022918 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033990 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038404 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031659 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028535 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027797 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023512 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4117 % Double Excitation Contribution (+/-): 0.0037 % / 1.5846 % ||T1||/||T2|| : 7.8715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.871898 | | 1 1 | 4 2 | 48 | | -0.253455 | | 1 1 | 6 2 | 50 | | 0.205992 | | 1 1 | 7 2 | 51 | | 0.284002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043926 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039209 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034752 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047118 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037555 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029616 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037202 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028009 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9935 % Double Excitation Contribution (+/-): 0.0059 % / 2.0006 % ||T1||/||T2|| : 6.9883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.576067 | | 1 1 | 3 2 | 47 | | 0.722689 | | 1 1 | 6 2 | 50 | | 0.256825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.063182 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033558 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046305 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028494 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028593 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032027 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035617 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827948649 4.9741013014 2 0.2636004775 7.1729338712 3 0.3086016242 8.3974773629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855149360430949 @@ 2 2 -7.774343747868651 @@ 2 3 -7.729342601204788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2753 % Double Excitation Contribution : 8.7247 % ||T1||/||T2|| : 3.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.725605 | | 2 1 | 2 2 | 26 | | -0.562705 | | 2 1 | 3 2 | 27 | | -0.201986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.075257 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072898 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076135 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090160 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063750 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059397 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061351 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062651 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059851 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062584 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9608 % Double Excitation Contribution : 8.0392 % ||T1||/||T2|| : 3.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.615021 | | 2 1 | 2 2 | 26 | | 0.682993 | | 2 1 | 4 2 | 28 | | 0.256957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059353 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060990 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081850 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060567 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057200 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.068064 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069750 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069184 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081045 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057034 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191792 Printed all double excitations greater than 0.056707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7219 % Double Excitation Contribution : 8.2781 % ||T1||/||T2|| : 3.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084935 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063194 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085151 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093838 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125998 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086931 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065030 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086369 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063890 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.059835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658481576 4.5129579367 2 0.2573490351 7.0028234692 3 0.2986216592 8.1259087013 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872096067777788 @@ 2 2 -7.780595190304538 @@ 2 3 -7.739322566189584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4696 % Double Excitation Contribution (+/-): 0.0081 % / 1.5224 % ||T1||/||T2|| : 8.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.659686 | | 2 1 | 2 2 | 26 | | -0.614737 | | 2 1 | 3 2 | 27 | | -0.308759 | | 2 1 | 4 2 | 28 | | -0.236801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029394 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028952 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030157 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037711 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027120 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025584 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024958 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025619 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0318 % Double Excitation Contribution (+/-): 0.0055 % / 1.9627 % ||T1||/||T2|| : 7.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728593 | | 2 1 | 2 2 | 26 | | 0.566545 | | 2 1 | 3 2 | 27 | | 0.198158 | | 2 1 | 4 2 | 28 | | 0.270864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036285 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036743 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037587 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049114 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035967 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028271 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034348 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0870 % Double Excitation Contribution (+/-): 0.0052 % / 1.9079 % ||T1||/||T2|| : 7.1605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.379344 | | 2 1 | 3 2 | 27 | | 0.887292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043503 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041808 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039921 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049192 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038022 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031115 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027662 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827948649 4.9741013014 2 0.2636004775 7.1729338712 3 0.3086016242 8.3974773629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855149360430947 @@ 3 2 -7.774343747868658 @@ 3 3 -7.729342601204797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2753 % Double Excitation Contribution : 8.7247 % ||T1||/||T2|| : 3.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.725605 | | 3 1 | 2 2 | 26 | | -0.562705 | | 3 1 | 3 2 | 27 | | -0.201986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.075257 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072898 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076135 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090160 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063750 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059397 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061351 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062651 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059851 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062584 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191076 Printed all double excitations greater than 0.059075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9608 % Double Excitation Contribution : 8.0392 % ||T1||/||T2|| : 3.3822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.615021 | | 3 1 | 2 2 | 26 | | 0.682993 | | 3 1 | 4 2 | 28 | | 0.256957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059353 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060990 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081850 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060567 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057200 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.068064 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069750 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069184 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081045 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057034 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191792 Printed all double excitations greater than 0.056707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7219 % Double Excitation Contribution : 8.2781 % ||T1||/||T2|| : 3.3287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084935 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063194 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085151 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093838 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125998 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086931 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065030 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086369 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063890 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.059835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191543 Printed all double excitations greater than 0.057543 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1658481576 4.5129579367 2 0.2573490351 7.0028234692 3 0.2986216592 8.1259087013 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872096067777790 @@ 3 2 -7.780595190304543 @@ 3 3 -7.739322566189593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4696 % Double Excitation Contribution (+/-): 0.0081 % / 1.5224 % ||T1||/||T2|| : 8.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.659686 | | 3 1 | 2 2 | 26 | | -0.614737 | | 3 1 | 3 2 | 27 | | -0.308759 | | 3 1 | 4 2 | 28 | | -0.236801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029394 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028952 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030157 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037711 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027120 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025584 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024958 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025619 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0318 % Double Excitation Contribution (+/-): 0.0055 % / 1.9627 % ||T1||/||T2|| : 7.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728593 | | 3 1 | 2 2 | 26 | | 0.566545 | | 3 1 | 3 2 | 27 | | 0.198158 | | 3 1 | 4 2 | 28 | | 0.270864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036285 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036743 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037587 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049114 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035967 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028271 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034348 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0870 % Double Excitation Contribution (+/-): 0.0052 % / 1.9079 % ||T1||/||T2|| : 7.1605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.379344 | | 3 1 | 3 2 | 27 | | 0.887292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043503 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041808 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039921 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049192 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038022 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031115 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027662 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3072262658 8.3600519587 2 0.5561733711 15.1342472875 3 0.5837232128 15.8839166151 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.730717959545255 @@ 4 2 -7.481770854301805 @@ 4 3 -7.454221012594262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7360 % Double Excitation Contribution : 8.2640 % ||T1||/||T2|| : 3.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093119 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058355 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.091008 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095780 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116950 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083915 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073417 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080362 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061214 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.064928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5676 % Double Excitation Contribution : 29.4324 % ||T1||/||T2|| : 1.5484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.534953 | | 4 1 | 3 2 | 14 | | 0.625529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.130047 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.130047 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.171942 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.141121 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.141121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8836 Printed all single excitations greater than 0.168009 Printed all double excitations greater than 0.108503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6341 % Double Excitation Contribution : 16.3659 % ||T1||/||T2|| : 2.2606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.786973 | | 4 1 | 3 2 | 14 | | 0.461578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.084420 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.084421 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.081901 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.088060 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.088060 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.086322 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.084831 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.082613 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.085558 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.096504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.182903 Printed all double excitations greater than 0.080910 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3070239179 8.3545457909 2 0.5661475939 15.4056596970 3 0.5869718245 15.9723158369 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.730920307495893 @@ 4 2 -7.471796631475672 @@ 4 3 -7.450972400869340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9495 % Double Excitation Contribution (+/-): 0.0047 % / 2.0458 % ||T1||/||T2|| : 6.9114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047290 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029654 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046411 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048234 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059967 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042930 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037883 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041135 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031505 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.028639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0303 % Double Excitation Contribution (+/-): 0.0059 % / 1.9638 % ||T1||/||T2|| : 7.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.750083 | | 4 1 | 3 2 | 14 | | 0.622648 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036059 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035126 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036835 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042709 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029895 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030309 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028435 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028631 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028483 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9524 % Double Excitation Contribution (+/-): 0.0057 % / 2.0419 % ||T1||/||T2|| : 6.9165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.630923 | | 4 1 | 3 2 | 14 | | 0.758223 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030914 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030229 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032085 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037664 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035073 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034235 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034672 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044023 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031755 | | 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028619 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0379442253688271 Iter. 1: Coupled cluster CC3 energy : -8.0380733239593809 Iter. 2: Coupled cluster CC3 energy : -8.0380946120523387 Iter. 3: Coupled cluster CC3 energy : -8.0381020387107096 Iter. 4: Coupled cluster CC3 energy : -8.0381035593043109 Iter. 5: Coupled cluster CC3 energy : -8.0381035912859247 Iter. 6: Coupled cluster CC3 energy : -8.0381034947049308 Iter. 7: Coupled cluster CC3 energy : -8.0381034967589216 CC3 energy converged to within 0.10D-07 is -8.038103496759 Final 2-norm of the CC vector function: 1.56144419D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9665753104 Total RSTAR energy: -8.0379442254 Total CC3 energy: -8.0381034968 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.251582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1456782105 3.9641057579 2 0.2332830374 6.3479543598 3 0.2514670323 6.8427660328 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.892425286225070 @@ 1 2 -7.804820459380866 @@ 1 3 -7.786636464430085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4946 % Double Excitation Contribution : 8.5054 % ||T1||/||T2|| : 3.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803955 | | 1 1 | 3 2 | 47 | | -0.463556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6689 % Double Excitation Contribution : 8.3311 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.894561 | | 1 1 | 6 2 | 50 | | 0.207891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5749 % Double Excitation Contribution : 7.4251 % ||T1||/||T2|| : 3.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.490457 | | 1 1 | 3 2 | 47 | | 0.761660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063926 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.073259 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.078664 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.107346 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064041 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.065038 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.192432 Printed all double excitations greater than 0.054498 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145678 3.964106 2 0.233283 6.347954 3 0.251467 6.842766 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.786636461711433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4946 % Double Excitation Contribution : 8.5054 % ||T1||/||T2|| : 3.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803955 | | 1 1 | 3 2 | 47 | | -0.463556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6689 % Double Excitation Contribution : 8.3311 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.894561 | | 1 1 | 6 2 | 50 | | 0.207891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5749 % Double Excitation Contribution : 7.4251 % ||T1||/||T2|| : 3.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.490456 | | 1 1 | 3 2 | 47 | | 0.761660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063926 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.073259 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.078664 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.107346 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064041 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.065038 | | 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.192432 Printed all double excitations greater than 0.054498 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145679 3.964136 2 0.233284 6.347967 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.804819989581595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4946 % Double Excitation Contribution : 8.5054 % ||T1||/||T2|| : 3.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803955 | | 1 1 | 3 2 | 47 | | -0.463556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6689 % Double Excitation Contribution : 8.3311 % ||T1||/||T2|| : 3.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.894561 | | 1 1 | 6 2 | 50 | | 0.207891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 | | 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 | | 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145685 3.964277 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.892418975634251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4946 % Double Excitation Contribution : 8.5054 % ||T1||/||T2|| : 3.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.803955 | | 1 1 | 3 2 | 47 | | -0.463556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 | | 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191306 Printed all double excitations greater than 0.058328 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.247377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1332557234 3.6260726887 2 0.2199036752 5.9838833942 3 0.2473104177 6.7296587963 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.904847773320124 @@ 1 2 -7.818199821589253 @@ 1 3 -7.790793079016469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.0112 % / 1.2227 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795038 | | 1 1 | 3 2 | 47 | | -0.508762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3841 % Double Excitation Contribution (+/-): 0.0039 % / 1.6119 % ||T1||/||T2|| : 7.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.871945 | | 1 1 | 4 2 | 48 | | -0.253458 | | 1 1 | 6 2 | 50 | | 0.206086 | | 1 1 | 7 2 | 51 | | 0.283871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9586 % Double Excitation Contribution (+/-): 0.0063 % / 2.0352 % ||T1||/||T2|| : 6.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.576126 | | 1 1 | 3 2 | 47 | | 0.722592 | | 1 1 | 6 2 | 50 | | 0.256605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064056 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033750 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046750 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028798 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032361 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035894 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133256 3.626073 2 0.219904 5.983883 3 0.247310 6.729659 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.790793080767851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.0112 % / 1.2227 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795038 | | 1 1 | 3 2 | 47 | | -0.508762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3841 % Double Excitation Contribution (+/-): 0.0039 % / 1.6119 % ||T1||/||T2|| : 7.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.871945 | | 1 1 | 4 2 | 48 | | -0.253458 | | 1 1 | 6 2 | 50 | | 0.206086 | | 1 1 | 7 2 | 51 | | 0.283871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9586 % Double Excitation Contribution (+/-): 0.0063 % / 2.0352 % ||T1||/||T2|| : 6.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.576126 | | 1 1 | 3 2 | 47 | | 0.722592 | | 1 1 | 6 2 | 50 | | 0.256605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064056 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033750 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046750 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028798 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032361 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035894 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133255 3.626051 2 0.219903 5.983870 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.818200323686000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.0112 % / 1.2227 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795038 | | 1 1 | 3 2 | 47 | | -0.508762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3841 % Double Excitation Contribution (+/-): 0.0039 % / 1.6119 % ||T1||/||T2|| : 7.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.871945 | | 1 1 | 4 2 | 48 | | -0.253458 | | 1 1 | 6 2 | 50 | | 0.206086 | | 1 1 | 7 2 | 51 | | 0.283872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 | | 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025423 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133252 3.625984 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.904851035172149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7661 % Double Excitation Contribution (+/-): 0.0112 % / 1.2227 % ||T1||/||T2|| : 8.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795038 | | 1 1 | 3 2 | 47 | | -0.508762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 | | 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022217 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.308602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826088095 4.9690384758 2 0.2634845901 7.1697804144 3 0.3085175285 8.3951890024 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.855494687246780 @@ 2 2 -7.774618906668257 @@ 2 3 -7.729585968301881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.724377 | | 2 1 | 2 2 | 26 | | -0.562746 | | 2 1 | 3 2 | 27 | | -0.201982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8262 % Double Excitation Contribution : 8.1738 % ||T1||/||T2|| : 3.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.615444 | | 2 1 | 2 2 | 26 | | 0.681646 | | 2 1 | 4 2 | 28 | | 0.256979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6047 % Double Excitation Contribution : 8.3953 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057949 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182609 4.969039 2 0.263485 7.169780 3 0.308518 8.395189 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.729585965927666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.724377 | | 2 1 | 2 2 | 26 | | -0.562746 | | 2 1 | 3 2 | 27 | | -0.201982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8262 % Double Excitation Contribution : 8.1738 % ||T1||/||T2|| : 3.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.615444 | | 2 1 | 2 2 | 26 | | 0.681646 | | 2 1 | 4 2 | 28 | | 0.256979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6047 % Double Excitation Contribution : 8.3953 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 | | 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057949 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182611 4.969098 2 0.263486 7.169823 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.774617327954344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.724383 | | 2 1 | 2 2 | 26 | | -0.562740 | | 2 1 | 3 2 | 27 | | -0.201981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8262 % Double Excitation Contribution : 8.1738 % ||T1||/||T2|| : 3.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.615437 | | 2 1 | 2 2 | 26 | | 0.681651 | | 2 1 | 4 2 | 28 | | 0.256981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060088 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061413 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082535 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060835 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069075 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070733 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182615 4.969203 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.855488642623750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.724383 | | 2 1 | 2 2 | 26 | | -0.562740 | | 2 1 | 3 2 | 27 | | -0.201981 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 | | 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.298622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657864751 4.5112794710 2 0.2572818331 7.0009948099 3 0.2985616121 8.1242747366 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.872317021649602 @@ 2 2 -7.780821663687654 @@ 2 3 -7.739541884682028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.659463 | | 2 1 | 2 2 | 26 | | -0.614768 | | 2 1 | 3 2 | 27 | | -0.308557 | | 2 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9987 % Double Excitation Contribution (+/-): 0.0058 % / 1.9955 % ||T1||/||T2|| : 6.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728575 | | 2 1 | 2 2 | 26 | | 0.566447 | | 2 1 | 4 2 | 28 | | 0.270933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution (+/-): 0.0055 % / 1.9414 % ||T1||/||T2|| : 7.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378540 | | 2 1 | 3 2 | 27 | | 0.887443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165786 4.511279 2 0.257282 7.000995 3 0.298562 8.124275 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.739541886093003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.659463 | | 2 1 | 2 2 | 26 | | -0.614768 | | 2 1 | 3 2 | 27 | | -0.308557 | | 2 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9987 % Double Excitation Contribution (+/-): 0.0058 % / 1.9955 % ||T1||/||T2|| : 6.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728575 | | 2 1 | 2 2 | 26 | | 0.566447 | | 2 1 | 4 2 | 28 | | 0.270933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution (+/-): 0.0055 % / 1.9414 % ||T1||/||T2|| : 7.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378540 | | 2 1 | 3 2 | 27 | | 0.887443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 | | 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165786 4.511262 2 0.257281 7.000971 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.780822529747651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.659465 | | 2 1 | 2 2 | 26 | | -0.614767 | | 2 1 | 3 2 | 27 | | -0.308556 | | 2 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9987 % Double Excitation Contribution (+/-): 0.0058 % / 1.9955 % ||T1||/||T2|| : 6.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.728572 | | 2 1 | 2 2 | 26 | | 0.566449 | | 2 1 | 4 2 | 28 | | 0.270934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028532 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028294 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165784 4.511224 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.872319066029783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.659465 | | 2 1 | 2 2 | 26 | | -0.614767 | | 2 1 | 3 2 | 27 | | -0.308556 | | 2 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.308602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826088095 4.9690384758 2 0.2634845901 7.1697804144 3 0.3085175285 8.3951890024 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.855494687246781 @@ 3 2 -7.774618906668256 @@ 3 3 -7.729585968301887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.724377 | | 3 1 | 2 2 | 26 | | -0.562746 | | 3 1 | 3 2 | 27 | | -0.201982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8262 % Double Excitation Contribution : 8.1738 % ||T1||/||T2|| : 3.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.615444 | | 3 1 | 2 2 | 26 | | 0.681646 | | 3 1 | 4 2 | 28 | | 0.256979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6047 % Double Excitation Contribution : 8.3953 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057949 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182609 4.969039 2 0.263485 7.169780 3 0.308518 8.395189 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.729585965927673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.724377 | | 3 1 | 2 2 | 26 | | -0.562746 | | 3 1 | 3 2 | 27 | | -0.201982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8262 % Double Excitation Contribution : 8.1738 % ||T1||/||T2|| : 3.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.615444 | | 3 1 | 2 2 | 26 | | 0.681646 | | 3 1 | 4 2 | 28 | | 0.256979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6047 % Double Excitation Contribution : 8.3953 % ||T1||/||T2|| : 3.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 | | 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.057949 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182611 4.969098 2 0.263486 7.169823 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.774617327954342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.724383 | | 3 1 | 2 2 | 26 | | -0.562740 | | 3 1 | 3 2 | 27 | | -0.201981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8262 % Double Excitation Contribution : 8.1738 % ||T1||/||T2|| : 3.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.615437 | | 3 1 | 2 2 | 26 | | 0.681651 | | 3 1 | 4 2 | 28 | | 0.256981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060088 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061413 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082535 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060835 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069075 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070733 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182615 4.969203 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.855488642623750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1179 % Double Excitation Contribution : 8.8821 % ||T1||/||T2|| : 3.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.724383 | | 3 1 | 2 2 | 26 | | -0.562740 | | 3 1 | 3 2 | 27 | | -0.201981 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 | | 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 | | 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190911 Printed all double excitations greater than 0.059606 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.298622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657864751 4.5112794710 2 0.2572818331 7.0009948099 3 0.2985616121 8.1242747366 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.872317021649601 @@ 3 2 -7.780821663687653 @@ 3 3 -7.739541884682037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.659463 | | 3 1 | 2 2 | 26 | | -0.614768 | | 3 1 | 3 2 | 27 | | -0.308557 | | 3 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9987 % Double Excitation Contribution (+/-): 0.0058 % / 1.9955 % ||T1||/||T2|| : 6.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728575 | | 3 1 | 2 2 | 26 | | 0.566447 | | 3 1 | 4 2 | 28 | | 0.270933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution (+/-): 0.0055 % / 1.9414 % ||T1||/||T2|| : 7.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378540 | | 3 1 | 3 2 | 27 | | 0.887443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165786 4.511279 2 0.257282 7.000995 3 0.298562 8.124275 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.739541886093008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.659463 | | 3 1 | 2 2 | 26 | | -0.614768 | | 3 1 | 3 2 | 27 | | -0.308557 | | 3 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9987 % Double Excitation Contribution (+/-): 0.0058 % / 1.9955 % ||T1||/||T2|| : 6.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728575 | | 3 1 | 2 2 | 26 | | 0.566447 | | 3 1 | 4 2 | 28 | | 0.270933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0531 % Double Excitation Contribution (+/-): 0.0055 % / 1.9414 % ||T1||/||T2|| : 7.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378540 | | 3 1 | 3 2 | 27 | | 0.887443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 | | 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027906 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165786 4.511262 2 0.257281 7.000971 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.780822529747650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.659465 | | 3 1 | 2 2 | 26 | | -0.614767 | | 3 1 | 3 2 | 27 | | -0.308556 | | 3 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9987 % Double Excitation Contribution (+/-): 0.0058 % / 1.9955 % ||T1||/||T2|| : 6.9976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.728572 | | 3 1 | 2 2 | 26 | | 0.566449 | | 3 1 | 4 2 | 28 | | 0.270934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028532 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028294 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165784 4.511224 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.872319066029783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4391 % Double Excitation Contribution (+/-): 0.0084 % / 1.5525 % ||T1||/||T2|| : 7.9414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.659465 | | 3 1 | 2 2 | 26 | | -0.614767 | | 3 1 | 3 2 | 27 | | -0.308556 | | 3 1 | 4 2 | 28 | | -0.236976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 | | 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 | | 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024987 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.583723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3071366481 8.3576133370 2 0.5544950551 15.0885779856 3 0.5830629915 15.8659510800 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.730966848636700 @@ 4 2 -7.483608441703245 @@ 4 3 -7.455040505269397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6061 % Double Excitation Contribution : 8.3939 % ||T1||/||T2|| : 3.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.1028 % Double Excitation Contribution : 33.8972 % ||T1||/||T2|| : 1.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.507350 | | 4 1 | 3 2 | 14 | | 0.613468 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146039 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146039 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189646 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8714 Printed all single excitations greater than 0.162607 Printed all double excitations greater than 0.116443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7253 % Double Excitation Contribution : 18.2747 % ||T1||/||T2|| : 2.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.803677 | | 4 1 | 3 2 | 14 | | 0.409077 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.096966 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.086449 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.096966 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092812 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094728 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.086449 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094728 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.087862 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.088925 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.086449 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088869 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.099831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.180804 Printed all double excitations greater than 0.085498 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307137 8.357614 2 0.554495 15.088585 3 0.583063 15.865954 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.455040396465495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6061 % Double Excitation Contribution : 8.3939 % ||T1||/||T2|| : 3.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.1030 % Double Excitation Contribution : 33.8970 % ||T1||/||T2|| : 1.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.507354 | | 4 1 | 3 2 | 14 | | 0.613466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146038 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146038 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189645 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8714 Printed all single excitations greater than 0.162607 Printed all double excitations greater than 0.116442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7252 % Double Excitation Contribution : 18.2748 % ||T1||/||T2|| : 2.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.803675 | | 4 1 | 3 2 | 14 | | 0.409080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.096967 | | 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.086450 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.096967 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092813 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094728 | | 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.086450 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094728 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.087862 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.088924 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.086449 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088869 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.099831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.180804 Printed all double excitations greater than 0.085498 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307138 8.357639 2 0.554506 15.088887 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.483597100750038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6061 % Double Excitation Contribution : 8.3939 % ||T1||/||T2|| : 3.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.1030 % Double Excitation Contribution : 33.8970 % ||T1||/||T2|| : 1.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.507355 | | 4 1 | 3 2 | 14 | | 0.613466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146038 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146038 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189645 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8714 Printed all single excitations greater than 0.162607 Printed all double excitations greater than 0.116442 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307146 8.357862 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.730957709487456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6123 % Double Excitation Contribution : 8.3877 % ||T1||/||T2|| : 3.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094271 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058696 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092133 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096382 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117859 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084144 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074062 | | 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080777 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061228 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191429 Printed all double excitations greater than 0.057923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3069683633 8.3530340736 2 0.5660774606 15.4037512736 3 0.5868886031 15.9700512673 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.731135133477508 @@ 4 2 -7.472026036136802 @@ 4 3 -7.451214893662147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9141 % Double Excitation Contribution (+/-): 0.0050 % / 2.0808 % ||T1||/||T2|| : 6.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0063 % / 2.0012 % ||T1||/||T2|| : 6.9867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.750958 | | 4 1 | 3 2 | 14 | | 0.621310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9105 % Double Excitation Contribution (+/-): 0.0060 % / 2.0835 % ||T1||/||T2|| : 6.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.629315 | | 4 1 | 3 2 | 14 | | 0.759278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031317 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030608 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032311 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037932 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035567 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034711 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034958 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044466 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031900 | | 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.030091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028910 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306968 8.353034 2 0.566077 15.403751 3 0.586889 15.970051 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.451214895648818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9141 % Double Excitation Contribution (+/-): 0.0050 % / 2.0808 % ||T1||/||T2|| : 6.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0063 % / 2.0012 % ||T1||/||T2|| : 6.9867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.750958 | | 4 1 | 3 2 | 14 | | 0.621310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9105 % Double Excitation Contribution (+/-): 0.0060 % / 2.0835 % ||T1||/||T2|| : 6.8454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.629315 | | 4 1 | 3 2 | 14 | | 0.759278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031317 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030608 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032311 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037932 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035567 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034711 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034958 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044466 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031900 | | 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.030091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028910 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306968 8.353018 2 0.566077 15.403738 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.472026510745392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9141 % Double Excitation Contribution (+/-): 0.0050 % / 2.0808 % ||T1||/||T2|| : 6.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution (+/-): 0.0063 % / 2.0012 % ||T1||/||T2|| : 6.9867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.750958 | | 4 1 | 3 2 | 14 | | 0.621310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 | | 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306961 8.352832 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.731142565766670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9141 % Double Excitation Contribution (+/-): 0.0050 % / 2.0808 % ||T1||/||T2|| : 6.8514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 | | 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028885 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9665753104 Total MP2 energy: -8.0261996211 Total CC2 energy: -8.0262987687 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1544140 | 4.20182 | 33889.959 | 96.19 | | ^1A1 | 2 | 0.2400824 | 6.53298 | 52692.006 | 95.80 | | ^1A1 | 3 | 0.2569713 | 6.99254 | 56398.672 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1368223 | 3.72312 | 30029.022 | 99.48 | | ^3A1 | 2 | 0.2241921 | 6.10058 | 49204.486 | 99.27 | | ^3A1 | 3 | 0.2520409 | 6.85838 | 55316.576 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1909668 | 5.19647 | 41912.361 | 95.59 | | ^1B1 | 2 | 0.2695105 | 7.33375 | 59150.719 | 95.61 | | ^1B1 | 3 | 0.3165767 | 8.61449 | 69480.563 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1713221 | 4.66191 | 37600.864 | 99.45 | | ^3B1 | 2 | 0.2622745 | 7.13685 | 57562.599 | 98.96 | | ^3B1 | 3 | 0.3053887 | 8.31005 | 67025.069 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1909668 | 5.19647 | 41912.361 | 95.59 | | ^1B2 | 2 | 0.2695105 | 7.33375 | 59150.719 | 95.61 | | ^1B2 | 3 | 0.3165767 | 8.61449 | 69480.563 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1713221 | 4.66191 | 37600.864 | 99.45 | | ^3B2 | 2 | 0.2622745 | 7.13685 | 57562.599 | 98.96 | | ^3B2 | 3 | 0.3053887 | 8.31005 | 67025.069 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3140518 | 8.54578 | 68926.398 | 95.63 | | ^1A2 | 2 | 0.5744126 | 15.63056 | 126069.000 | 95.14 | | ^1A2 | 3 | 0.5967292 | 16.23783 | 130966.923 | 95.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3149007 | 8.56888 | 69112.704 | 99.12 | | ^3A2 | 2 | 0.5742018 | 15.62483 | 126022.725 | 99.21 | | ^3A2 | 3 | 0.5955213 | 16.20496 | 130701.810 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8718847539 2 ^1A1 -7.7862163241 3 ^1A1 -7.7693275106 1 ^3A1 -7.8894764744 2 ^3A1 -7.8021066311 3 ^3A1 -7.7742578995 1 ^1B1 -7.8353319988 2 ^1B1 -7.7567882619 3 ^1B1 -7.7097220286 1 ^3B1 -7.8549766231 2 ^3B1 -7.7640242693 3 ^3B1 -7.7209100795 1 ^1B2 -7.8353319988 2 ^1B2 -7.7567882619 3 ^1B2 -7.7097220286 1 ^3B2 -7.8549766231 2 ^3B2 -7.7640242693 3 ^3B2 -7.7209100795 1 ^1A2 -7.7122469878 2 ^1A2 -7.4518861360 3 ^1A2 -7.4295695564 1 ^3A2 -7.7113981141 2 ^3A2 -7.4520969770 3 ^3A2 -7.4307774990 Total SCF energy: -7.9665753104 Total RSTAR energy: -8.0262987687 Total CCSD energy: -8.0379442254 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1459882 | 3.97254 | 32040.708 | 91.70 | | ^1A1 | 2 | 0.2333766 | 6.35050 | 51220.237 | 91.78 | | ^1A1 | 3 | 0.2515819 | 6.84589 | 55215.851 | 92.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1332702 | 3.62647 | 29249.419 | 98.79 | | ^3A1 | 2 | 0.2199305 | 5.98461 | 48269.167 | 98.41 | | ^3A1 | 3 | 0.2473773 | 6.73148 | 54293.034 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1827949 | 4.97410 | 40118.835 | 91.28 | | ^1B1 | 2 | 0.2636005 | 7.17293 | 57853.617 | 91.96 | | ^1B1 | 3 | 0.3086016 | 8.39748 | 67730.227 | 91.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1658482 | 4.51296 | 36399.463 | 98.47 | | ^3B1 | 2 | 0.2573490 | 7.00282 | 56481.584 | 98.03 | | ^3B1 | 3 | 0.2986217 | 8.12591 | 65539.878 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1827949 | 4.97410 | 40118.835 | 91.28 | | ^1B2 | 2 | 0.2636005 | 7.17293 | 57853.617 | 91.96 | | ^1B2 | 3 | 0.3086016 | 8.39748 | 67730.227 | 91.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1658482 | 4.51296 | 36399.463 | 98.47 | | ^3B2 | 2 | 0.2573490 | 7.00282 | 56481.584 | 98.03 | | ^3B2 | 3 | 0.2986217 | 8.12591 | 65539.878 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3072263 | 8.36005 | 67428.371 | 91.74 | | ^1A2 | 2 | 0.5561734 | 15.13425 | 122065.944 | 70.57 | | ^1A2 | 3 | 0.5837232 | 15.88392 | 128112.436 | 83.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3070239 | 8.35455 | 67383.961 | 97.95 | | ^3A2 | 2 | 0.5661476 | 15.40566 | 124255.033 | 98.03 | | ^3A2 | 3 | 0.5869718 | 15.97232 | 128825.424 | 97.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8919560167 2 ^1A1 -7.8045676538 3 ^1A1 -7.7863622967 1 ^3A1 -7.9046740640 2 ^3A1 -7.8180137146 3 ^3A1 -7.7905669585 1 ^1B1 -7.8551493604 2 ^1B1 -7.7743437479 3 ^1B1 -7.7293426012 1 ^3B1 -7.8720960678 2 ^3B1 -7.7805951903 3 ^3B1 -7.7393225662 1 ^1B2 -7.8551493604 2 ^1B2 -7.7743437479 3 ^1B2 -7.7293426012 1 ^3B2 -7.8720960678 2 ^3B2 -7.7805951903 3 ^3B2 -7.7393225662 1 ^1A2 -7.7307179595 2 ^1A2 -7.4817708543 3 ^1A2 -7.4542210126 1 ^3A2 -7.7309203075 2 ^3A2 -7.4717966315 3 ^3A2 -7.4509724009 Total SCF energy: -7.9665753104 Total RSTAR energy: -8.0379442254 Total CC3 energy: -8.0381034968 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1456845 | 3.96428 | 31974.056 | 91.49 | | ^1A1 | 2 | 0.2332835 | 6.34797 | 51199.811 | 91.67 | | ^1A1 | 3 | 0.2514670 | 6.84277 | 55190.634 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1332525 | 3.62598 | 29245.535 | 98.77 | | ^3A1 | 2 | 0.2199032 | 5.98387 | 48263.167 | 98.38 | | ^3A1 | 3 | 0.2473104 | 6.72966 | 54278.362 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1826149 | 4.96920 | 40079.327 | 91.12 | | ^1B1 | 2 | 0.2634862 | 7.16982 | 57828.529 | 91.83 | | ^1B1 | 3 | 0.3085175 | 8.39519 | 67711.771 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1657844 | 4.51122 | 36385.476 | 98.44 | | ^3B1 | 2 | 0.2572810 | 7.00097 | 56466.645 | 98.00 | | ^3B1 | 3 | 0.2985616 | 8.12427 | 65526.699 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1826149 | 4.96920 | 40079.327 | 91.12 | | ^1B2 | 2 | 0.2634862 | 7.16982 | 57828.529 | 91.83 | | ^1B2 | 3 | 0.3085175 | 8.39519 | 67711.771 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1657844 | 4.51122 | 36385.476 | 98.44 | | ^3B2 | 2 | 0.2572810 | 7.00097 | 56466.645 | 98.00 | | ^3B2 | 3 | 0.2985616 | 8.12427 | 65526.699 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3071458 | 8.35786 | 67410.708 | 91.61 | | ^1A2 | 2 | 0.5545064 | 15.08889 | 121700.086 | 66.10 | | ^1A2 | 3 | 0.5830631 | 15.86595 | 127967.558 | 81.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3069609 | 8.35283 | 67370.137 | 97.91 | | ^3A2 | 2 | 0.5660770 | 15.40374 | 124239.537 | 97.99 | | ^3A2 | 3 | 0.5868886 | 15.97005 | 128807.158 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8924189756 2 ^1A1 -7.8048199896 3 ^1A1 -7.7866364617 1 ^3A1 -7.9048510352 2 ^3A1 -7.8182003237 3 ^3A1 -7.7907930808 1 ^1B1 -7.8554886426 2 ^1B1 -7.7746173280 3 ^1B1 -7.7295859659 1 ^3B1 -7.8723190660 2 ^3B1 -7.7808225297 3 ^3B1 -7.7395418861 1 ^1B2 -7.8554886426 2 ^1B2 -7.7746173280 3 ^1B2 -7.7295859659 1 ^3B2 -7.8723190660 2 ^3B2 -7.7808225297 3 ^3B2 -7.7395418861 1 ^1A2 -7.7309577095 2 ^1A2 -7.4835971008 3 ^1A2 -7.4550403965 1 ^3A2 -7.7311425658 2 ^3A2 -7.4720265107 3 ^3A2 -7.4512148956 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2259.034 578.485 Date and time (Linux) : Sat Jan 18 07:42:35 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 minutes 42 seconds Total wall time used in DALTON: 9 minutes 39 seconds Date and time (Linux) : Sat Jan 18 07:42:35 2020 Host name : nazare094.cluster